(2S)-3-methyl-N-(1,3-thiazol-2-ylmethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanamide

C11H14F3N3O2S — CID 57202674

IUPAC(2S)-3-methyl-N-(1,3-thiazol-2-ylmethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanamide
SMILESCC(C)[C@H](NC(=O)C(F)(F)F)C(=O)NCc1nccs1
InChIInChI=1S/C11H14F3N3O2S/c1-6(2)8(17-10(19)11(12,13)14)9(18)16-5-7-15-3-4-20-7/h3-4,6,8H,5H2,1-2H3,(H,16,18)(H,17,19)/t8-/m0/s1
InChIKeyFIJXEZGAOIXJRJ-QMMMGPOBSA-N
MW309.31 g/mol
LogP1.46
Rot. Bonds5

About (2S)-3-methyl-N-(1,3-thiazol-2-ylmethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanamide

(2S)-3-methyl-N-(1,3-thiazol-2-ylmethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanamide (PubChem CID 57202674) has the molecular formula C11H14F3N3O2S and a molecular weight of 309.31 g/mol. Its IUPAC name is (2S)-3-methyl-N-(1,3-thiazol-2-ylmethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-N-(1,3-thiazol-2-ylmethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanamide
PubChem CID57202674
Molecular FormulaC11H14F3N3O2S
Molecular Weight309.31 g/mol
Exact Mass309.08
IUPAC Name(2S)-3-methyl-N-(1,3-thiazol-2-ylmethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanamide
SMILESCC(C)[C@H](NC(=O)C(F)(F)F)C(=O)NCc1nccs1
InChIInChI=1S/C11H14F3N3O2S/c1-6(2)8(17-10(19)11(12,13)14)9(18)16-5-7-15-3-4-20-7/h3-4,6,8H,5H2,1-2H3,(H,16,18)(H,17,19)/t8-/m0/s1
InChIKeyFIJXEZGAOIXJRJ-QMMMGPOBSA-N
XLogP1.46
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-N-(1,3-thiazol-2-ylmethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The IUPAC name of (2S)-3-methyl-N-(1,3-thiazol-2-ylmethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanamide (CID 57202674) is (2S)-3-methyl-N-(1,3-thiazol-2-ylmethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanamide.
What is the SMILES notation for (2S)-3-methyl-N-(1,3-thiazol-2-ylmethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The canonical SMILES for (2S)-3-methyl-N-(1,3-thiazol-2-ylmethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanamide is CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)NCc1nccs1.
What is the InChIKey of (2S)-3-methyl-N-(1,3-thiazol-2-ylmethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The InChIKey is FIJXEZGAOIXJRJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14F3N3O2S/c1-6(2)8(17-10(19)11(12,13)14)9(18)16-5-7-15-3-4-20-7/h3-4,6,8H,5H2,1-2H3,(H,16,18)(H,17,19)/t8-/m0/s1.
What are the key properties of (2S)-3-methyl-N-(1,3-thiazol-2-ylmethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
(2S)-3-methyl-N-(1,3-thiazol-2-ylmethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanamide has a molecular weight of 309.31 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-N-(1,3-thiazol-2-ylmethyl)-2-[(2,2,2-trifluoroacetyl)amino]butanamide is sourced from PubChem (CID 57202674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).